[4-[[(3R,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 3-methyl-4-prop-2-enoyloxybenzoate

C43H36O16 — CID 122444591

IUPAC[4-[[(3R,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 3-methyl-4-prop-2-enoyloxybenzoate
SMILESC=CC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)c3ccc(OC(=O)c4ccc(OC(=O)C=C)c(C)c4)cc3OC)c(OC)c2)cc1
InChIInChI=1S/C43H36O16/c1-6-36(44)54-26-11-8-24(9-12-26)40(46)55-27-13-15-29(32(19-27)50-4)42(48)58-34-21-52-39-35(22-53-38(34)39)59-43(49)30-16-14-28(20-33(30)51-5)56-41(47)25-10-17-31(23(3)18-25)57-37(45)7-2/h6-20,34-35,38-39H,1-2,21-22H2,3-5H3/t34-,35-,38-,39-/m1/s1
InChIKeyYXQLHWTVGYWLBE-CKJPDCRISA-N
MW808.74 g/mol
LogP5.18
Rot. Bonds14

About [4-[[(3R,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 3-methyl-4-prop-2-enoyloxybenzoate

[4-[[(3R,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 3-methyl-4-prop-2-enoyloxybenzoate (PubChem CID 122444591) has the molecular formula C43H36O16 and a molecular weight of 808.74 g/mol. Its IUPAC name is [4-[[(3R,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 3-methyl-4-prop-2-enoyloxybenzoate.

Molecular Properties

Compound Name[4-[[(3R,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 3-methyl-4-prop-2-enoyloxybenzoate
PubChem CID122444591
Molecular FormulaC43H36O16
Molecular Weight808.74 g/mol
Exact Mass808.20
IUPAC Name[4-[[(3R,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 3-methyl-4-prop-2-enoyloxybenzoate
SMILESC=CC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)c3ccc(OC(=O)c4ccc(OC(=O)C=C)c(C)c4)cc3OC)c(OC)c2)cc1
InChIInChI=1S/C43H36O16/c1-6-36(44)54-26-11-8-24(9-12-26)40(46)55-27-13-15-29(32(19-27)50-4)42(48)58-34-21-52-39-35(22-53-38(34)39)59-43(49)30-16-14-28(20-33(30)51-5)56-41(47)25-10-17-31(23(3)18-25)57-37(45)7-2/h6-20,34-35,38-39H,1-2,21-22H2,3-5H3/t34-,35-,38-,39-/m1/s1
InChIKeyYXQLHWTVGYWLBE-CKJPDCRISA-N
XLogP5.18
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.74
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[(3R,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 3-methyl-4-prop-2-enoyloxybenzoate with MolForge

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Related Compounds

[4-[[(3S,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 2-methyl-4-prop-2-enoyloxybenzoate
CID 175180073
[4-[[(3S,3aR,6R,6aR)-6-[2-ethoxy-4-(2-methyl-4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 3-ethoxy-4-prop-2-enoyloxybenzoate
CID 122444587
[(3S,3aR,6R,6aR)-6-(2-methyl-4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-4-prop-2-enoyloxybenzoate
CID 89106372
[4-[[(3aR,6S,6aR)-6-[4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-prop-2-enoyloxybenzoate
CID 140904819
[6-(4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate
CID 59583993
[(3R,3aR,6R,6aR)-6-(4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate
CID 88981890
[(3R,3aR,6R,6aR)-6-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 89106426
2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 3-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoate
CID 140741031
[(3aR,6S,6aR)-6-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxybenzoate;[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)phenyl]acetyl]oxyphenyl] 4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoate
CID 160818122
[(3R,3aR,6R,6aR)-3-[4-(6-methylnaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 6-methylnaphthalene-2-carboxylate
CID 58232619
[4-[[(3R,6R)-3-acetyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-2-methoxyphenyl] 6-(4-prop-2-enoyloxybutoxycarbonyloxy)naphthalene-2-carboxylate
CID 58232623
[(3R)-6-[4-(4-methylbenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 89326751

Frequently Asked Questions

What is the IUPAC name of [4-[[(3R,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 3-methyl-4-prop-2-enoyloxybenzoate?
The IUPAC name of [4-[[(3R,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 3-methyl-4-prop-2-enoyloxybenzoate (CID 122444591) is [4-[[(3R,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 3-methyl-4-prop-2-enoyloxybenzoate.
What is the SMILES notation for [4-[[(3R,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 3-methyl-4-prop-2-enoyloxybenzoate?
The canonical SMILES for [4-[[(3R,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 3-methyl-4-prop-2-enoyloxybenzoate is C=CC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)c3ccc(OC(=O)c4ccc(OC(=O)C=C)c(C)c4)cc3OC)c(OC)c2)cc1.
What is the InChIKey of [4-[[(3R,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 3-methyl-4-prop-2-enoyloxybenzoate?
The InChIKey is YXQLHWTVGYWLBE-CKJPDCRISA-N. The full InChI is InChI=1S/C43H36O16/c1-6-36(44)54-26-11-8-24(9-12-26)40(46)55-27-13-15-29(32(19-27)50-4)42(48)58-34-21-52-39-35(22-53-38(34)39)59-43(49)30-16-14-28(20-33(30)51-5)56-41(47)25-10-17-31(23(3)18-25)57-37(45)7-2/h6-20,34-35,38-39H,1-2,21-22H2,3-5H3/t34-,35-,38-,39-/m1/s1.
What are the key properties of [4-[[(3R,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 3-methyl-4-prop-2-enoyloxybenzoate?
[4-[[(3R,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 3-methyl-4-prop-2-enoyloxybenzoate has a molecular weight of 808.74 g/mol, XLogP of 5.18, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R,3aR,6R,6aR)-3-[2-methoxy-4-(4-prop-2-enoyloxybenzoyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]-3-methoxyphenyl] 3-methyl-4-prop-2-enoyloxybenzoate is sourced from PubChem (CID 122444591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).